2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]-2-adamantyl]-2-phenylphenoxy]methyl]oxirane

C40H40O4 — CID 139766414

IUPAC2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]-2-adamantyl]-2-phenylphenoxy]methyl]oxirane
SMILESc1ccc(-c2cc(C3(c4ccc(OCC5CO5)c(-c5ccccc5)c4)C4CC5CC(C4)CC3C5)ccc2OCC2CO2)cc1
InChIInChI=1S/C40H40O4/c1-3-7-28(8-4-1)36-20-30(11-13-38(36)43-24-34-22-41-34)40(32-16-26-15-27(18-32)19-33(40)17-26)31-12-14-39(44-25-35-23-42-35)37(21-31)29-9-5-2-6-10-29/h1-14,20-21,26-27,32-35H,15-19,22-25H2
InChIKeyMNZBLRHDZXAYMU-UHFFFAOYSA-N
MW584.76 g/mol
LogP8.32
Rot. Bonds10

About 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]-2-adamantyl]-2-phenylphenoxy]methyl]oxirane

2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]-2-adamantyl]-2-phenylphenoxy]methyl]oxirane (PubChem CID 139766414) has the molecular formula C40H40O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]-2-adamantyl]-2-phenylphenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]-2-adamantyl]-2-phenylphenoxy]methyl]oxirane
PubChem CID139766414
Molecular FormulaC40H40O4
Molecular Weight584.76 g/mol
Exact Mass584.29
IUPAC Name2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]-2-adamantyl]-2-phenylphenoxy]methyl]oxirane
SMILESc1ccc(-c2cc(C3(c4ccc(OCC5CO5)c(-c5ccccc5)c4)C4CC5CC(C4)CC3C5)ccc2OCC2CO2)cc1
InChIInChI=1S/C40H40O4/c1-3-7-28(8-4-1)36-20-30(11-13-38(36)43-24-34-22-41-34)40(32-16-26-15-27(18-32)19-33(40)17-26)31-12-14-39(44-25-35-23-42-35)37(21-31)29-9-5-2-6-10-29/h1-14,20-21,26-27,32-35H,15-19,22-25H2
InChIKeyMNZBLRHDZXAYMU-UHFFFAOYSA-N
XLogP8.32
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[2,5-bis(oxiran-2-ylmethoxy)-4-phenylphenoxy]methyl]oxirane
CID 129094050
2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane
CID 54153079
2-[[2,5-bis(oxiran-2-ylmethoxy)-4-[2-[2,4,5-tris(oxiran-2-ylmethoxy)phenyl]-2-adamantyl]phenoxy]methyl]oxirane
CID 87570956
2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane
CID 141265713
2-[[4-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane
CID 168860448
2-[[4-[1-[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]-9H-fluoren-2-yl]-2-phenylphenoxy]methyl]oxirane
CID 158524809
2-[[2,4-bis(oxiran-2-ylmethoxy)-3-[2-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 129094170
2-[12-(2-phenylphenoxy)dodecoxymethyl]oxirane
CID 175143054
2-[[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]oxirane
CID 86159181
1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
[4-(1-adamantyl)-2-phenylphenyl] cyanate
CID 172758256
(2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane
CID 7067160

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]-2-adamantyl]-2-phenylphenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]-2-adamantyl]-2-phenylphenoxy]methyl]oxirane (CID 139766414) is 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]-2-adamantyl]-2-phenylphenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]-2-adamantyl]-2-phenylphenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]-2-adamantyl]-2-phenylphenoxy]methyl]oxirane is c1ccc(-c2cc(C3(c4ccc(OCC5CO5)c(-c5ccccc5)c4)C4CC5CC(C4)CC3C5)ccc2OCC2CO2)cc1.
What is the InChIKey of 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]-2-adamantyl]-2-phenylphenoxy]methyl]oxirane?
The InChIKey is MNZBLRHDZXAYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40O4/c1-3-7-28(8-4-1)36-20-30(11-13-38(36)43-24-34-22-41-34)40(32-16-26-15-27(18-32)19-33(40)17-26)31-12-14-39(44-25-35-23-42-35)37(21-31)29-9-5-2-6-10-29/h1-14,20-21,26-27,32-35H,15-19,22-25H2.
What are the key properties of 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]-2-adamantyl]-2-phenylphenoxy]methyl]oxirane?
2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]-2-adamantyl]-2-phenylphenoxy]methyl]oxirane has a molecular weight of 584.76 g/mol, XLogP of 8.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]-2-adamantyl]-2-phenylphenoxy]methyl]oxirane is sourced from PubChem (CID 139766414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).